First-principles calculations on σ3 grain boundary transition metal impurities in multicrystalline silicon

Ambigapathy Suvitha, Natarajan Sathiyamoorthy Venkataramanan, Ryoji Sahara, Hiroshi Mizuseki, Yoshiyuki Kawazoe

Research output: Contribution to journalArticlepeer-review

7 Citations (Scopus)

Abstract

We have carried out a density functional theory study on the Σ3 (111) silicon grain boundary, and calculated the impurity effect of Ni, Fe, Cu, and Cr atoms doped near the grain boundary at both interstitial and substitutional sites. The segregation energy for the impurities follows the order of Fe greater than Cu, Ni, and Cr at the substitutional site and Cr greater than Cu, Fe, and Ni, at the interstitial site. The calculated values were positive, indicating that segregation is not favored in the Σ3 (111) grain boundaries. When the metal impurity is placed at the substitutional site, a new state in the fundamental gap was observed in the density of states, the band gap is reduced, which may have an effect on the solar cell performance. The calculated magnetic moments for the transition-metal-doped grain boundary show that they were quenched for Ni, Fe, and Cu point defects.

Original languageEnglish
Article number04DP02
JournalJapanese journal of applied physics
Volume49
Issue number4 PART 2
DOIs
Publication statusPublished - 2010 Apr 1

ASJC Scopus subject areas

  • Engineering(all)
  • Physics and Astronomy(all)

Fingerprint Dive into the research topics of 'First-principles calculations on σ3 grain boundary transition metal impurities in multicrystalline silicon'. Together they form a unique fingerprint.

Cite this